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All results from a given calculation for CCl2 (dichloromethylene)

using model chemistry: wB97X-D/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/TZVP
 hartrees
Energy at 0K-958.395232
Energy at 298.15K-958.394695
HF Energy-958.395232
Nuclear repulsion energy116.408132
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at wB97X-D/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 742 709 54.83      
2 A1 336 321 0.22      
3 B2 751 717 433.53      

Unscaled Zero Point Vibrational Energy (zpe) 914.7 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 873.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at wB97X-D/TZVP
ABC
1.63491 0.12073 0.11242

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.846
Cl2 0.000 1.409 -0.149
Cl3 0.000 -1.409 -0.149

Atom - Atom Distances (Å)
  C1 Cl2 Cl3
C11.72511.7251
Cl21.72512.8182
Cl31.72512.8182

picture of dichloromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 109.535
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.034      
2 Cl 0.017      
3 Cl 0.017      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.179 1.179
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.686 0.000 0.000
y 0.000 -29.448 0.000
z 0.000 0.000 -33.413
Traceless
 xyz
x 1.744 0.000 0.000
y 0.000 2.102 0.000
z 0.000 0.000 -3.846
Polar
3z2-r2-7.692
x2-y2-0.239
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.960 0.000 0.000
y 0.000 7.678 0.000
z 0.000 0.000 4.144


<r2> (average value of r2) Å2
<r2> 92.285
(<r2>)1/2 9.607